4-[2-[5-amino-4-chloro-2-(difluoromethyl)indol-1-yl]ethoxy]-2-fluorobenzonitrile

C18H13ClF3N3O — CID 89282305

IUPAC4-[2-[5-amino-4-chloro-2-(difluoromethyl)indol-1-yl]ethoxy]-2-fluorobenzonitrile
SMILESN#Cc1ccc(OCCn2c(C(F)F)cc3c(Cl)c(N)ccc32)cc1F
InChIInChI=1S/C18H13ClF3N3O/c19-17-12-8-16(18(21)22)25(15(12)4-3-14(17)24)5-6-26-11-2-1-10(9-23)13(20)7-11/h1-4,7-8,18H,5-6,24H2
InChIKeyZDVYOKJSFKEPCB-UHFFFAOYSA-N
MW379.77 g/mol
LogP4.90
Rot. Bonds5

About 4-[2-[5-amino-4-chloro-2-(difluoromethyl)indol-1-yl]ethoxy]-2-fluorobenzonitrile

4-[2-[5-amino-4-chloro-2-(difluoromethyl)indol-1-yl]ethoxy]-2-fluorobenzonitrile (PubChem CID 89282305) has the molecular formula C18H13ClF3N3O and a molecular weight of 379.77 g/mol. Its IUPAC name is 4-[2-[5-amino-4-chloro-2-(difluoromethyl)indol-1-yl]ethoxy]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[5-amino-4-chloro-2-(difluoromethyl)indol-1-yl]ethoxy]-2-fluorobenzonitrile
PubChem CID89282305
Molecular FormulaC18H13ClF3N3O
Molecular Weight379.77 g/mol
Exact Mass379.07
IUPAC Name4-[2-[5-amino-4-chloro-2-(difluoromethyl)indol-1-yl]ethoxy]-2-fluorobenzonitrile
SMILESN#Cc1ccc(OCCn2c(C(F)F)cc3c(Cl)c(N)ccc32)cc1F
InChIInChI=1S/C18H13ClF3N3O/c19-17-12-8-16(18(21)22)25(15(12)4-3-14(17)24)5-6-26-11-2-1-10(9-23)13(20)7-11/h1-4,7-8,18H,5-6,24H2
InChIKeyZDVYOKJSFKEPCB-UHFFFAOYSA-N
XLogP4.90
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.77
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(difluoromethyl)-1-[2-(4-methylsulfonylphenoxy)ethyl]indole-5-carbonitrile
CID 24986126
4-chloro-2-(difluoromethyl)-1-(2,2,2-trifluoroethyl)indole-5-carbonitrile
CID 24985631
2-fluoro-4-(3-hydroxypropoxy)benzonitrile
CID 78961235
2-fluoro-4-(4-methoxybutoxy)benzonitrile
CID 115777010
2-fluoro-4-(4-phenylbutoxy)benzonitrile
CID 114335058
5-amino-4-chloro-1-(2,2,2-trifluoroethyl)indole-2-carbonitrile
CID 89282255
4-amino-1-[2-(4-chlorophenoxy)ethyl]-5-methylpyrrole-2-carbonitrile
CID 100769987
4-[(3-amino-6-chloro-2-pyridinyl)oxy]-2-fluorobenzonitrile
CID 113317073
4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-fluorobenzonitrile
CID 166417057
4-[(2-cyanophenyl)methoxy]-2-fluorobenzonitrile
CID 78952814
2-amino-6-[(4-cyano-3-fluorophenoxy)methyl]benzoic acid
CID 104825540
2-fluoro-4-[3-[4-[3-(3-fluoro-4-isocyanophenoxy)propyl]piperazin-1-yl]propoxy]benzonitrile
CID 58996515

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-amino-4-chloro-2-(difluoromethyl)indol-1-yl]ethoxy]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-[5-amino-4-chloro-2-(difluoromethyl)indol-1-yl]ethoxy]-2-fluorobenzonitrile (CID 89282305) is 4-[2-[5-amino-4-chloro-2-(difluoromethyl)indol-1-yl]ethoxy]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[5-amino-4-chloro-2-(difluoromethyl)indol-1-yl]ethoxy]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-[5-amino-4-chloro-2-(difluoromethyl)indol-1-yl]ethoxy]-2-fluorobenzonitrile is N#Cc1ccc(OCCn2c(C(F)F)cc3c(Cl)c(N)ccc32)cc1F.
What is the InChIKey of 4-[2-[5-amino-4-chloro-2-(difluoromethyl)indol-1-yl]ethoxy]-2-fluorobenzonitrile?
The InChIKey is ZDVYOKJSFKEPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O/c19-17-12-8-16(18(21)22)25(15(12)4-3-14(17)24)5-6-26-11-2-1-10(9-23)13(20)7-11/h1-4,7-8,18H,5-6,24H2.
What are the key properties of 4-[2-[5-amino-4-chloro-2-(difluoromethyl)indol-1-yl]ethoxy]-2-fluorobenzonitrile?
4-[2-[5-amino-4-chloro-2-(difluoromethyl)indol-1-yl]ethoxy]-2-fluorobenzonitrile has a molecular weight of 379.77 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-amino-4-chloro-2-(difluoromethyl)indol-1-yl]ethoxy]-2-fluorobenzonitrile is sourced from PubChem (CID 89282305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).